2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate

C29H35F2N5O8S — CID 162599592

IUPAC2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate
SMILESC=C(c1nccc(OCC(C)(F)F)c1C)[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)N(C)CCOC(=O)OCC
InChIInChI=1S/C29H35F2N5O8S/c1-7-41-28(39)43-17-15-35(6)27(38)42-16-14-34(5)26(37)36-22-11-9-8-10-21(22)33-25(36)45(40)20(3)24-19(2)23(12-13-32-24)44-18-29(4,30)31/h8-13H,3,7,14-18H2,1-2,4-6H3/t45-/m1/s1
InChIKeyDTBLPSDXTCBAPU-WBVITSLISA-N
MW651.69 g/mol
LogP4.69
Rot. Bonds13

About 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate

2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate (PubChem CID 162599592) has the molecular formula C29H35F2N5O8S and a molecular weight of 651.69 g/mol. Its IUPAC name is 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate.

Molecular Properties

Compound Name2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate
PubChem CID162599592
Molecular FormulaC29H35F2N5O8S
Molecular Weight651.69 g/mol
Exact Mass651.22
IUPAC Name2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate
SMILESC=C(c1nccc(OCC(C)(F)F)c1C)[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)N(C)CCOC(=O)OCC
InChIInChI=1S/C29H35F2N5O8S/c1-7-41-28(39)43-17-15-35(6)27(38)42-16-14-34(5)26(37)36-22-11-9-8-10-21(22)33-25(36)45(40)20(3)24-19(2)23(12-13-32-24)44-18-29(4,30)31/h8-13H,3,7,14-18H2,1-2,4-6H3/t45-/m1/s1
InChIKeyDTBLPSDXTCBAPU-WBVITSLISA-N
XLogP4.69
TPSA142.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate?
The IUPAC name of 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate (CID 162599592) is 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate.
What is the SMILES notation for 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate?
The canonical SMILES for 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate is C=C(c1nccc(OCC(C)(F)F)c1C)[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)N(C)CCOC(=O)OCC.
What is the InChIKey of 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate?
The InChIKey is DTBLPSDXTCBAPU-WBVITSLISA-N. The full InChI is InChI=1S/C29H35F2N5O8S/c1-7-41-28(39)43-17-15-35(6)27(38)42-16-14-34(5)26(37)36-22-11-9-8-10-21(22)33-25(36)45(40)20(3)24-19(2)23(12-13-32-24)44-18-29(4,30)31/h8-13H,3,7,14-18H2,1-2,4-6H3/t45-/m1/s1.
What are the key properties of 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate?
2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate has a molecular weight of 651.69 g/mol, XLogP of 4.69, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(R)-1-[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]ethenylsulfinyl]benzimidazole-1-carbonyl]-methylamino]ethoxycarbonyl-methylamino]ethyl ethyl carbonate is sourced from PubChem (CID 162599592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).